ORCA Sulfur L-edge Source Files
ORCA input files for calculations found in the paper "X-ray Induced Fragmentation of Protonated Cystine". CONTENTS Input file for geometry optimization of protonated Cystine molecule Fully optimized geometry Input file for DFT/ROCIS calculation to simulate S L-edge
Main Author: | |
---|---|
Format: | Article in Journal/Newspaper |
Language: | unknown |
Published: |
Zenodo
2021
|
Subjects: | |
Online Access: | https://dx.doi.org/10.5281/zenodo.5018347 https://zenodo.org/record/5018347 |
Summary: | ORCA input files for calculations found in the paper "X-ray Induced Fragmentation of Protonated Cystine". CONTENTS Input file for geometry optimization of protonated Cystine molecule Fully optimized geometry Input file for DFT/ROCIS calculation to simulate S L-edge |
---|